[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate

C17H34NO8P — CID 172861182

IUPAC[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate
SMILESC[N+](C)(C)CC(OP(=O)([O-])OC[C@H](O)CO)C(=O)CCCCCCCC=O
InChIInChI=1S/C17H34NO8P/c1-18(2,3)12-17(26-27(23,24)25-14-15(21)13-20)16(22)10-8-6-4-5-7-9-11-19/h11,15,17,20-21H,4-10,12-14H2,1-3H3/t15-,17?/m1/s1
InChIKeyZJKCVYNJCZQXTM-LDCVWXEPSA-N
MW411.43 g/mol
LogP0.41
Rot. Bonds17

About [(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate

[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate (PubChem CID 172861182) has the molecular formula C17H34NO8P and a molecular weight of 411.43 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate
PubChem CID172861182
Molecular FormulaC17H34NO8P
Molecular Weight411.43 g/mol
Exact Mass411.20
IUPAC Name[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate
SMILESC[N+](C)(C)CC(OP(=O)([O-])OC[C@H](O)CO)C(=O)CCCCCCCC=O
InChIInChI=1S/C17H34NO8P/c1-18(2,3)12-17(26-27(23,24)25-14-15(21)13-20)16(22)10-8-6-4-5-7-9-11-19/h11,15,17,20-21H,4-10,12-14H2,1-3H3/t15-,17?/m1/s1
InChIKeyZJKCVYNJCZQXTM-LDCVWXEPSA-N
XLogP0.41
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate
CID 172739721
[(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87789705
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)propan-2-yl phosphate
CID 172836659
ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
CID 172803699
[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate
CID 175708864
[(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium
CID 174533602
[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium
CID 87403884
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate
CID 172699955
[(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate
CID 172801617
[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
CID 174747539
sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
CID 139035771
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] [3-oxo-4-propyl-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
CID 172739777

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate (CID 172861182) is [(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate is C[N+](C)(C)CC(OP(=O)([O-])OC[C@H](O)CO)C(=O)CCCCCCCC=O.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate?
The InChIKey is ZJKCVYNJCZQXTM-LDCVWXEPSA-N. The full InChI is InChI=1S/C17H34NO8P/c1-18(2,3)12-17(26-27(23,24)25-14-15(21)13-20)16(22)10-8-6-4-5-7-9-11-19/h11,15,17,20-21H,4-10,12-14H2,1-3H3/t15-,17?/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate?
[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate has a molecular weight of 411.43 g/mol, XLogP of 0.41, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate is sourced from PubChem (CID 172861182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).